1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 584330
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-14-19-15(2)22(20-14)12-18(23)21-10-8-17(9-11-21)24-13-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
• InChIKey: UOFNDWYUHIXMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: 4-(benzyloxy)-1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2358668
• LogD (pH = 7.4): 1.2366605
• Log P: 1.2366706
• 摩尔折射率: 103.9889 cm^3
• 极化性: 35.279167 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5